2-chloro-5-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]methyl]aniline

C13H16ClN3S — CID 63842276

IUPAC2-chloro-5-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]methyl]aniline
SMILESCc1ncsc1CN(C)Cc1ccc(Cl)c(N)c1
InChIInChI=1S/C13H16ClN3S/c1-9-13(18-8-16-9)7-17(2)6-10-3-4-11(14)12(15)5-10/h3-5,8H,6-7,15H2,1-2H3
InChIKeyNQQSTBLMFOFJBX-UHFFFAOYSA-N
MW281.81 g/mol
LogP3.32
Rot. Bonds4

About 2-chloro-5-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]methyl]aniline

2-chloro-5-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]methyl]aniline (PubChem CID 63842276) has the molecular formula C13H16ClN3S and a molecular weight of 281.81 g/mol. Its IUPAC name is 2-chloro-5-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]methyl]aniline.

Molecular Properties

Compound Name2-chloro-5-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]methyl]aniline
PubChem CID63842276
Molecular FormulaC13H16ClN3S
Molecular Weight281.81 g/mol
Exact Mass281.08
IUPAC Name2-chloro-5-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]methyl]aniline
SMILESCc1ncsc1CN(C)Cc1ccc(Cl)c(N)c1
InChIInChI=1S/C13H16ClN3S/c1-9-13(18-8-16-9)7-17(2)6-10-3-4-11(14)12(15)5-10/h3-5,8H,6-7,15H2,1-2H3
InChIKeyNQQSTBLMFOFJBX-UHFFFAOYSA-N
XLogP3.32
TPSA42.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.81
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-methyl-5-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]methyl]aniline
CID 63838009
2-amino-4-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]methyl]phenol
CID 55259988
1-(4-bromophenyl)-N-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]methanamine
CID 55262163
4-[2-[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]ethyl]aniline
CID 63843467
3-[4-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]methyl]phenyl]prop-2-yn-1-amine
CID 63838644
2-chloro-5-[[methyl(pyridin-2-ylmethyl)amino]methyl]aniline
CID 43564662
1-[(3,4-dichlorophenyl)methyl]-1,2-dimethyl-3-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide
CID 111306074
4-[3-[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]propyl]aniline
CID 115342144
N-[[4-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]methyl]phenyl]methyl]propan-2-amine
CID 63838273
3-chloro-4-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]methyl]benzonitrile
CID 102665510
N'-hydroxy-3-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]methyl]benzenecarboximidamide
CID 77009557
3-chloro-4-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]methyl]benzenecarbothioamide
CID 102666263

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]methyl]aniline?
The IUPAC name of 2-chloro-5-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]methyl]aniline (CID 63842276) is 2-chloro-5-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]methyl]aniline.
What is the SMILES notation for 2-chloro-5-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]methyl]aniline?
The canonical SMILES for 2-chloro-5-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]methyl]aniline is Cc1ncsc1CN(C)Cc1ccc(Cl)c(N)c1.
What is the InChIKey of 2-chloro-5-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]methyl]aniline?
The InChIKey is NQQSTBLMFOFJBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN3S/c1-9-13(18-8-16-9)7-17(2)6-10-3-4-11(14)12(15)5-10/h3-5,8H,6-7,15H2,1-2H3.
What are the key properties of 2-chloro-5-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]methyl]aniline?
2-chloro-5-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]methyl]aniline has a molecular weight of 281.81 g/mol, XLogP of 3.32, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]methyl]aniline is sourced from PubChem (CID 63842276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).